trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

C26H43NO3 — CID 10409744

IUPACtrans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@H]3C2CC[C@@H]3[C@H](C)CN[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H43NO3/c1-16(15-27-18(3)26(4,5)30)22-11-12-23-19(7-6-8-24(22)23)9-10-20-13-21(28)14-25(29)17(20)2/h9-10,16,18,21-25,27-30H,2,6-8,11-15H2,1,3-5H3/b19-9+,20-10-/t16-,18-,21-,22-,23?,24-,25+/m1/s1
InChIKeyVKTBULXGAUVYCS-BRDGYBQASA-N
MW417.63 g/mol
LogP4.12
Rot. Bonds6

About trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (PubChem CID 10409744) has the molecular formula C26H43NO3 and a molecular weight of 417.63 g/mol. Its IUPAC name is trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.

Molecular Properties

Compound Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
PubChem CID10409744
Molecular FormulaC26H43NO3
Molecular Weight417.63 g/mol
Exact Mass417.32
IUPAC Nametrans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILESC=C1/C(=C\C=C2/CCC[C@H]3C2CC[C@@H]3[C@H](C)CN[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C26H43NO3/c1-16(15-27-18(3)26(4,5)30)22-11-12-23-19(7-6-8-24(22)23)9-10-20-13-21(28)14-25(29)17(20)2/h9-10,16,18,21-25,27-30H,2,6-8,11-15H2,1,3-5H3/b19-9+,20-10-/t16-,18-,21-,22-,23?,24-,25+/m1/s1
InChIKeyVKTBULXGAUVYCS-BRDGYBQASA-N
XLogP4.12
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.63
LogP ≤ 54.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trans-(1R,3S,5Z)-5-[(2E)-2-[1-(3,4,5,5,6,6-hexamethylheptan-2-yl)-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59925759
trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol;trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 158349685
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,7aR)-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 10094239
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-[(2S)-2-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 87308894
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
(1R,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-2,7-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88995011
trans-(1R,3S)-5-[2-[(1R,3aR,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 57358782
trans-(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 162489847
(5Z)-5-[(2E)-2-[(1R,3aR,7aR)-1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 13019052
trans-(1R,3R)-5-[2-[(3aR,7aR)-1-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-2-methylidenecyclohexane-1,3-diol
CID 123575093
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-5-fluoro-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 88640984
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3S,3aS,7aR)-3-hydroxy-1-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 102164769

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The IUPAC name of trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol (CID 10409744) is trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol.
What is the SMILES notation for trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The canonical SMILES for trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is C=C1/C(=C\C=C2/CCC[C@H]3C2CC[C@@H]3[C@H](C)CN[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
The InChIKey is VKTBULXGAUVYCS-BRDGYBQASA-N. The full InChI is InChI=1S/C26H43NO3/c1-16(15-27-18(3)26(4,5)30)22-11-12-23-19(7-6-8-24(22)23)9-10-20-13-21(28)14-25(29)17(20)2/h9-10,16,18,21-25,27-30H,2,6-8,11-15H2,1,3-5H3/b19-9+,20-10-/t16-,18-,21-,22-,23?,24-,25+/m1/s1.
What are the key properties of trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol?
trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol has a molecular weight of 417.63 g/mol, XLogP of 4.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S,5Z)-5-[(2E)-2-[(1S,7aR)-1-[(2S)-1-[[(2R)-3-hydroxy-3-methylbutan-2-yl]amino]propan-2-yl]-1,2,3,3a,5,6,7,7a-octahydroinden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol is sourced from PubChem (CID 10409744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).